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We perform an ab initio computational investigation of the electronic and thermoelectric transport properties of one of the best performance half-Heusler (HH) alloys, NbFeSb. We use Boltzmann Transport equation while taking into account the…
Over the last two decades a plethora of new thermoelectric materials, their alloys, and their nanostructures were synthesized. The ZT figure of merit, which quantifies the thermoelectric efficiency of these materials increased from values…
Understanding the electrical and thermal transport properties of materials is critical to the design of electronics, sensors and energy conversion devices. Computational modeling can accurately predict materials properties but, in order to…
Nonequilibrium phonon transport driven by nanoscale hotspot heating in silicon device layers governs heat dissipation in advanced microelectronics and underscores the need for a better microscopic understanding of such processes. Yet the…
The phonon thermal conductivity of semiconducting periodic solids can be obtained using the lattice dynamics calculations along with the Boltzmann transport equation and with input from density functional theory calculations. These…
Transient heat dissipation in close-packed quasi-2D nanoline and 3D nanocuboid hotspot systems is studied based on phonon Boltzmann transport equation. It is found that, counter-intuitively, the heat dissipation efficiency is not a…
Thermal transport in nanoscale interconnects is dominated by intricate electron-phonon interactions and microstructural influences. As copper faces limitations at the nanoscale, tungsten and ruthenium have emerged as promising alternatives…
Hotspot is a ubiquitous phenomenon in microdevices/chips. In homogeneous nanoscale graphene disk with a hotspot, a graded thermal conductivity is observed previously even when the system size is fixed. However, the underlying physical…
Phonon heat transport in mesoscopic systems is investigated using methods analogous to the Landauer description of electrical conductance. A "universal heat conductance" expression that depends on the properties of the conducting pathway…
With the rapid advances in the development of nanotechnology, nowadays, the sizes of elementary unit, i.e. transistor, of micro- and nanoelectronic devices are well deep into nanoscale. For the pursuit of cheaper and faster nanoscale…
Thermal transport by phonons in films with thicknesses of less than 10 nm is investigated in a soft system (Lennard-Jones argon) and a stiff system (Tersoff silicon) using two-dimensional lattice dynamics calculations and the Boltzmann…
Boundary scattering in hierarchically disordered nanomaterials is an effective way to reduce the thermal conductivity of thermoelectric materials and increase their performance. In this work we investigate thermal transport in silicon based…
As one simple metamaterial, nanopatterns are often fabricated across a thin film so that the thermal transport can be manipulated. The etched sidewalls for these nanostructures are usually rough due to surface defects introduced during the…
There is still a gap in understanding phonons scattering by geometrical defects at the nanoscale, and it remains a significant challenge for heat transfer management in nanoscale devices and systems. In this study, we aim to explore the…
Materials that possess low density, low thermal conductivity, and high stiffness are desirable for engineering applications, but most materials cannot realize these properties simultaneously due to the coupling between them. Nanotrusses,…
Quantitative descriptions of the structure-thermal property correlation have been a bottleneck in designing materials with superb thermal properties. In the past decade, the first-principles phonon calculations using density functional…
The microscale thermal transport properties of $\alpha$RDX are believed to be major factors in the initiation process. In this study we present a thorough examination of phonon properties which dominate energy storage and transport in…
First-principles based modeling on phonon dynamics and transport using density functional theory and Boltzmann transport equation has proven powerful in predicting thermal conductivity of crystalline materials, but it remains unfeasible for…
The mean-free-paths (MFPs) of energy carriers are of critical importance to the nano-engineering of better thermoelectric materials. Despite significant progress in the first-principles-based understanding of the spectral distribution of…
We study the effect of confinement on the phonon properties of ultra-narrow silicon nanowires of side sizes of 1-10nm . We use the modified valence force field method to compute the phononic dispersion, and extract the density of states,…